Pharmacognostic, Phytochemical, GC-MS and In silico Pharmacological Evaluation of Cleome gynandra L. Flowers
Abstract
The present study was undertaken to investigate the pharmacognostic, physicochemical, phytochemical, GC–MS and in-silico pharmacological profiles of Cleome gynandra L. flowers. The flowers were authenticated and subjected to macroscopic and powder microscopic evaluation, which revealed characteristic diagnostic features including tetramerous flowers, prominent stamens, multicellular trichomes, anther tissues, xylem vessels, astrosclereids, calcium oxalate crystals, pollen grains and oil droplets. Physicochemical evaluation revealed acceptable ash, moisture, foaming, and extractive values. These parameters support the suitability of the flowers for quality assessment and standardization. Successive Soxhlet extraction with solvents of increasing polarity showed a comparatively higher extractive response with polar solvents, suggesting the predominance of polar and water-soluble constituents. Preliminary phytochemical screening revealed the presence of diverse classes of primary and secondary metabolites, including alkaloids, glycosides, flavonoids, tannins, carbohydrates and proteins, with variations observed among the different extracts. GC–MS analysis of the aqueous extract identified Stigmasterol, β-sitosterol and a Lupeol derivative, which were selected for further in-silico studies. ADME profiling provided preliminary information on their drug-likeness and pharmacokinetic properties. Molecular docking against antioxidant-related targets, NOX (PDB: 2CDU) and SOD1 (PDB: 2C9V), showed favourable predicted binding interactions, with Lupeol showing the strongest predicted affinity. Similarly, docking against antidiabetic related targets, α amylase (PDB: 1OSE) and α-glucosidase (PDB: 1UOK) demonstrated favourable interactions, particularly for Lupeol and β-sitosterol. Overall, Lupeol emerged as the most promising candidate among the investigated phytoconstituents. These findings provide preliminary In-silico evidence supporting the potential pharmacological relevance of Cleome gynandra L. flowers and warrant further experimental validation through in in-vitro and in-vivo Studies.